A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamicsThe dynamics of many-body fermionic systems are important in problems ranging from catalytic reactions at electrochemical surfaces, to transport through nanojunctions, and offer a prime target for…Andrés Montoya-Castillo, Thomas E. Markland·Dec 14, 2022SaveLearn
An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectraLinear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here we introduce a pure state Ehrenfest approach to obtain accurate…Austin O. Atsango, Andrés Montoya-Castillo, Thomas E. Markland·Dec 14, 2022SaveLearn
Adsorption at Nanoconfined Solid-Water InterfacesReactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the…Anastasia G. Ilgen, Kevin Leung, Louise J. Criscenti et al.·Dec 13, 2022SaveLearn
The density and pressure of helium nano-bubbles encapsulated in siliconThe 1s2->1s2p(1P) excitation in confined and compressed helium atoms in either the bulk material or encapsulated in a bubble is shifted to energies higher than that in the free atom. For bulk…N. C. Pyper, A. J. W. Thom, Colm T. Whelan·Dec 13, 2022SaveLearn
Universal Mechanism for Quantitative Understanding of Global Ozone DepletionThis paper formulates the cosmic-ray(CR)-driven electron-induced reaction (CRE) mechanism to provide a quantitative understanding of global ozone depletion. Based on a proposed electrostatic bonding…Qing-Bin Lu·Dec 12, 2022SaveLearn
Characterization of Excited States in Time-Dependent Density Functional Theory Using Localized Molecular OrbitalsLocalized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional…Souloke Sen, Bruno Senjean, Lucas Visscher·Dec 12, 2022SaveLearn
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis PredictionRetrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found. Consequently, the goal is…Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden et al.·Dec 12, 2022SaveLearn
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactionsBio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify promising new…Thijs Stuyver, Kjell Jorner, Connor Coley·Dec 12, 2022SaveLearn
Testing Koopmans spectral functionals on the analytically-solvable Hooke's atomKoopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn-Sham…Yannick Schubert, Nicola Marzari, Edward Linscott·Dec 12, 2022SaveLearn
Charge transport in doped conjugated polymers for organic thermoelectricsResearch on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the…Dorothea Scheunemann, Emmy Järsvall, Jian Liu et al.·Dec 12, 2022SaveLearn
Dynamics of the spin-boson model: the effect of bath initial conditionsDynamics of the (sub-)Ohmic spin-boson model under various bath initial conditions is investigated by employing the Dirac-Frenkel time-dependent variational approach with the multiple Davydov…Lipeng Chen, Yiying Yan, Maxim F. Gelin et al.·Dec 12, 2022SaveLearn
Extracting the sample response function from experimental two-dimensional terahertz-infrared-visible spectraTerahertz molecular motions are often probed by high-frequency molecular oscillators in different types of non-linear vibrational spectroscopy. Recently developed two-dimensional…Pankaj Seliya, Mischa Bonn, Maksim Grechko·Dec 11, 2022SaveLearn
Reaction Nanoscopy of Ion Emission from Sub-wavelength Propanediol DropletsDroplets provide unique opportunities for the investigation of laser-induced surface chemistry. Chemical reactions on the surface of charged droplets are ubiquitous in nature and can provide critical…Philipp Rosenberger, Ritika Dagar, Wenbin Zhang et al.·Dec 11, 2022SaveLearn
SchNetPack 2.0: A neural network toolbox for atomistic machine learningSchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning. Version 2.0 comes with an improved data…Kristof T. Schütt, Stefaan S. P. Hessmann, Niklas W. A. Gebauer et al.·Dec 11, 2022SaveLearn
Nuclear spin relaxation in cold atom-molecule collisionsWe explore the quantum dynamics of nuclear spin relaxation in cold collisions of 1+ molecules with structureless atoms in an external magnetic field. To this end, we develop a rigorous…Rebekah Hermsmeier, Xiaodong Xing, Timur V. Tscherbul·Dec 10, 2022SaveLearn
An Improved Parameterization Procedure for NDDO-Descendant Semiempirical MethodsMNDO-based semiempirical methods in quantum chemistry have found widespread application in the modelling of large and complex systems. A method for the analytic evaluation of first and second…Adrian Wee Wen Ong, Steve Yueran Cao, Leong Chuan Kwek·Dec 9, 2022SaveLearn
Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models Through Virtual ParticlesCoarse-grained (CG) models parameterized using atomistic reference data, i.e., 'bottom up' CG models, have proven useful in the study of biomolecules and other soft matter. However, the construction…Patrick G. Sahrmann, Timothy D. Loose, Aleksander E. P. Durumeric et al.·Dec 8, 2022SaveLearn
A benchmark study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization groupThis work examines the accuracy and precision of X-ray absorption spectra computed with a multireference approach that combines generalized active space (GAS) references with the driven similarity…Meng Huang, Francesco A. Evangelista·Dec 8, 2022SaveLearn
Water Dynamics around T0 vs. R4 of Hemoglobin from Local Hydrophobicity AnalysisThe local hydration around tetrameric Hb in its T0 and R4 conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (LH) for all…Seyedeh Maryam Salehi, Marco Pezzella, Adam Willard et al.·Dec 8, 2022SaveLearn
Swinging between shine and shadow: Theoretical advances on thermally-activated vibropolaritonic chemistry (a perspective)Polariton chemistry has emerged as an appealing branch of synthetic chemistry that promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are the numerous…Jorge A. Campos-Gonzalez-Angulo, Yong Rui Poh, Matthew Du et al.·Dec 8, 2022SaveLearn
Optimized Quantum Drude Oscillators for Atomic and Molecular Response PropertiesThe quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach that has been widely used to model electronic and optical response properties of atoms and molecules, as well…Szabolcs Góger, Almaz Khabibrakhmanov, Ornella Vaccarelli et al.·Dec 7, 2022SaveLearn
Wrinkling and crumpling in twisted few and multilayer CVD graphene: High density of edge modes influencing Raman spectraRichness and complexity of Raman spectra related to graphene materials is established from years to decades, with, among others: the well-known G, D, 2D,... bands plus a plethora of weaker bands…D. Nikolaievskyi, M. Torregrosa, A. Merlen et al.·Dec 7, 2022SaveLearn
Design of dye-sensitized TiO2 materials for photocatalytic hydrogen production: light and shadowVisible light-driven production of fuels and value-added chemicals is currently one of the most intensely investigated research topics across various scientific disciplines, due to its potential to…Lorenzo Zani, Michele Melchionna, Tiziano Montini et al.·Dec 7, 2022SaveLearn
Lightweight and Effective Tensor Sensitivity for Atomistic Neural NetworksAtomistic machine learning focuses on the creation of models which obey fundamental symmetries of atomistic configurations, such as permutation, translation, and rotation invariances. In many of…Michael Chigaev, Justin S. Smith, Steven Anaya et al.·Dec 6, 2022SaveLearn
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning PotentialsWe report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD)…Thomas Plé, Nastasia Mauger, Olivier Adjoua et al.·Dec 6, 2022SaveLearn